(1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate

C22H28N2O2 — CID 162676964

IUPAC(1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)OC2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-17(2)19-10-12-20(13-11-19)23-22(25)26-21-9-6-14-24(16-21)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3,(H,23,25)
InChIKeyPCRCEFXLDHXCPZ-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.02
Rot. Bonds5

About (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate

(1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate (PubChem CID 162676964) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name(1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate
PubChem CID162676964
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)OC2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-17(2)19-10-12-20(13-11-19)23-22(25)26-21-9-6-14-24(16-21)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3,(H,23,25)
InChIKeyPCRCEFXLDHXCPZ-UHFFFAOYSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate (CID 162676964) is (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)OC2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is PCRCEFXLDHXCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17(2)19-10-12-20(13-11-19)23-22(25)26-21-9-6-14-24(16-21)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3,(H,23,25).
What are the key properties of (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate?
(1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 352.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-3-yl) N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 162676964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).